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2-Phenyl-5-Methyloxazole-4-Acetic Acid
CAS: 107367-98-6 | C12H11NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
107367-98-6
Molecular Formula:
C12H11NO3
Molecular Mass:
217.22 g/mol
Names and Synonyms:
2-Phenyl-5-Methyloxazole-4-Acetic Acid
4-Oxazoleacetic acid, 5-methyl-2-phenyl-
5-Methyl-2-phenyl-4-oxazoleacetic acid
2-Phenyl-5-methyloxazole-4-acetic acid
5-Methyl-2-phenyloxazol-4-ylacetic acid
2-(5-Methyl-2-phenyloxazol-4-yl)acetic acid
(5-Methyl-2-phenyl-1,3-oxazol-4-yl)acetic acid
2-(5-Methyl-2-phenyl-1,3-oxazol-4-yl)acetic acid
Identifiers:
SMILES:
Cc1oc(-c2ccccc2)nc1CC(=O)O
InChI:
InChI=1S/C12H11NO3/c1-8-10(7-11(14)15)13-12(16-8)9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,14,15)
Key Properties
Melting Point
126-127 °C @ Solvent: Ethanol, Water
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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120
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 217.22 g/mol | CAS Common Chemistry |
| 217.22399999999996 g/mol | RDKit | |
| 217.073893212 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CC=1N=C(OC1C)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H11NO3/c1-8-10(7-11(14)15)13-12(16-8)9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,14,15) | CAS Common Chemistry |
| InChI Key | InChIKey=XEWJNPORMBGGKZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 126-127 °C @ Solvent: Ethanol, Water | CAS Common Chemistry |
| Name | 2-Phenyl-5-methyloxazole-4-acetic acid | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 63.33 Ų | RDKit |
| LogP | 2.277119999999999 | RDKit |
| Molar Refractivity | 58.01580000000003 | RDKit |
